title: Coarse-grained simulations of moderately entangled star polyethylene melts.
abstract: In this paper, a previous coarse-grain model [J. T. Padding and W. J. Briels, J. Chem. Phys. 117, 925 (2002)] to simulate melts of linear polymers has been adapted to simulate polymers with more complex hierarchies. Bond crossings between highly coarse-grained soft particles are prevented by applying an entanglement algorithm. We first test our method on a virtual branch point inside a linear chain to make sure it works effectively when linking two linear arms. Next, we apply our method to study the diffusive and rheological behaviors of a melt of three-armed stars. We find that the diffusive behavior of the three-armed star is very close to that of a linear polymer with the same molecular weight, while its rheological properties are close to those of a linear chain with molecular mass equal to that of the longest linear sub-chain in the star.
authors.affiliation: Computational Biophysics, MESA+, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands.
authors.forename: L
authors.initials: L
authors.lastname: Liu
authors.forename: J T
authors.initials: JT
authors.lastname: Padding
authors.forename: W K
authors.initials: WK
authors.lastname: den Otter
authors.forename: W J
authors.initials: WJ
authors.lastname: Briels
mesh_terms: D000465:Algorithms; D005615:Freezing; D056004:Molecular Dynamics Simulation; D020959:Polyethylene / Q000737:chemistry*; D012212:Rheology
chemical_list: D020959:Polyethylene